3-amino-1-propoxyheptan-2-one

C10H21NO2 — CID 116556784

IUPAC3-amino-1-propoxyheptan-2-one
SMILESCCCCC(N)C(=O)COCCC
InChIInChI=1S/C10H21NO2/c1-3-5-6-9(11)10(12)8-13-7-4-2/h9H,3-8,11H2,1-2H3
InChIKeyGZNWIAXDDIWARE-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.50
Rot. Bonds8

About 3-amino-1-propoxyheptan-2-one

3-amino-1-propoxyheptan-2-one (PubChem CID 116556784) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-amino-1-propoxyheptan-2-one.

Molecular Properties

Compound Name3-amino-1-propoxyheptan-2-one
PubChem CID116556784
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-amino-1-propoxyheptan-2-one
SMILESCCCCC(N)C(=O)COCCC
InChIInChI=1S/C10H21NO2/c1-3-5-6-9(11)10(12)8-13-7-4-2/h9H,3-8,11H2,1-2H3
InChIKeyGZNWIAXDDIWARE-UHFFFAOYSA-N
XLogP1.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-propoxyheptan-2-one?
The IUPAC name of 3-amino-1-propoxyheptan-2-one (CID 116556784) is 3-amino-1-propoxyheptan-2-one.
What is the SMILES notation for 3-amino-1-propoxyheptan-2-one?
The canonical SMILES for 3-amino-1-propoxyheptan-2-one is CCCCC(N)C(=O)COCCC.
What is the InChIKey of 3-amino-1-propoxyheptan-2-one?
The InChIKey is GZNWIAXDDIWARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-5-6-9(11)10(12)8-13-7-4-2/h9H,3-8,11H2,1-2H3.
What are the key properties of 3-amino-1-propoxyheptan-2-one?
3-amino-1-propoxyheptan-2-one has a molecular weight of 187.28 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-propoxyheptan-2-one is sourced from PubChem (CID 116556784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).